ACCESSION: MSBNK-HBM4EU-HB003938
RECORD_TITLE: Butyrolactone II; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 138
CH$NAME: Butyrolactone II
CH$NAME: methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H16O7
CH$EXACT_MASS: 356.0896
CH$SMILES: COC(=O)C1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3
CH$LINK: CAS
87414-44-6
CH$LINK: PUBCHEM
CID:16745402
CH$LINK: INCHIKEY
AEKPZNDJHWFONI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20576636
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.733 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 357.0985
MS$FOCUSED_ION: PRECURSOR_M/Z 357.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8753816.033447
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-0udi-0090000000-45195d7dd40d76f39d3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0494 C7H7O+ 1 107.0491 2.55
121.0287 C7H5O2+ 1 121.0284 2.19
131.0497 C9H7O+ 1 131.0491 4.5
159.0445 C10H7O2+ 1 159.0441 2.76
175.0395 C10H7O3+ 1 175.039 2.88
185.0238 C11H5O3+ 1 185.0233 2.68
187.0395 C11H7O3+ 1 187.039 2.6
203.0344 C11H7O4+ 1 203.0339 2.71
217.0499 C12H9O4+ 1 217.0495 1.74
219.0293 C11H7O5+ 1 219.0288 2.25
219.0804 C16H11O+ 1 219.0804 -0.01
223.076 C15H11O2+ 1 223.0754 2.97
224.0836 C15H12O2+ 1 224.0832 2.01
225.0915 C15H13O2+ 1 225.091 2.22
231.0294 C12H7O5+ 1 231.0288 2.77
233.0971 C17H13O+ 1 233.0961 4.51
235.076 C16H11O2+ 1 235.0754 2.58
251.0708 C16H11O3+ 1 251.0703 2.05
252.0788 C16H12O3+ 1 252.0781 2.72
253.0863 C16H13O3+ 1 253.0859 1.34
263.0709 C17H11O3+ 1 263.0703 2.37
269.0812 C16H13O4+ 1 269.0808 1.27
277.087 C18H13O3+ 1 277.0859 3.82
279.0659 C17H11O4+ 1 279.0652 2.43
281.0817 C17H13O4+ 1 281.0808 2.98
289.0493 C18H9O4+ 1 289.0495 -0.81
297.0764 C17H13O5+ 1 297.0757 2.2
307.0611 C18H11O5+ 1 307.0601 3.42
311.0919 C18H15O5+ 1 311.0914 1.55
325.0706 C18H13O6+ 1 325.0707 -0.28
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
107.0494 19606.1 63
121.0287 32049.6 103
131.0497 9040 29
159.0445 45800.6 147
175.0395 8435.6 27
185.0238 3004.1 9
187.0395 9633.2 31
203.0344 143215.5 461
217.0499 19632.8 63
219.0293 13307.4 42
219.0804 2370.1 7
223.076 23375.3 75
224.0836 48919.1 157
225.0915 12122.3 39
231.0294 13788.1 44
233.0971 6864.7 22
235.076 64333 207
251.0708 309907.2 999
252.0788 28895.3 93
253.0863 37542 121
263.0709 79896.5 257
269.0812 4233.6 13
277.087 9021.7 29
279.0659 130225.6 419
281.0817 10891.2 35
289.0493 6554.4 21
297.0764 205230 661
307.0611 19618.6 63
311.0919 10518.2 33
325.0706 8202.2 26
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